2-(dimethylamino)ethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;hydrochloride

C21H36ClNO3 — CID 2841191

IUPAC2-(dimethylamino)ethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;hydrochloride
SMILESCN(C)CCOC(=O)CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.Cl
InChIInChI=1S/C21H35NO3.ClH/c1-20(2,3)16-13-15(14-17(19(16)24)21(4,5)6)9-10-18(23)25-12-11-22(7)8;/h13-14,24H,9-12H2,1-8H3;1H
InChIKeyZLSYMVVGORSTHX-UHFFFAOYSA-N
MW385.98 g/mol
LogP4.45
Rot. Bonds6

About 2-(dimethylamino)ethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;hydrochloride

2-(dimethylamino)ethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;hydrochloride (PubChem CID 2841191) has the molecular formula C21H36ClNO3 and a molecular weight of 385.98 g/mol. Its IUPAC name is 2-(dimethylamino)ethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;hydrochloride.

Molecular Properties

Compound Name2-(dimethylamino)ethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;hydrochloride
PubChem CID2841191
Molecular FormulaC21H36ClNO3
Molecular Weight385.98 g/mol
Exact Mass385.24
IUPAC Name2-(dimethylamino)ethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;hydrochloride
SMILESCN(C)CCOC(=O)CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.Cl
InChIInChI=1S/C21H35NO3.ClH/c1-20(2,3)16-13-15(14-17(19(16)24)21(4,5)6)9-10-18(23)25-12-11-22(7)8;/h13-14,24H,9-12H2,1-8H3;1H
InChIKeyZLSYMVVGORSTHX-UHFFFAOYSA-N
XLogP4.45
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.98
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)ethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;hydrochloride?
The IUPAC name of 2-(dimethylamino)ethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;hydrochloride (CID 2841191) is 2-(dimethylamino)ethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;hydrochloride.
What is the SMILES notation for 2-(dimethylamino)ethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;hydrochloride?
The canonical SMILES for 2-(dimethylamino)ethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;hydrochloride is CN(C)CCOC(=O)CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.Cl.
What is the InChIKey of 2-(dimethylamino)ethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;hydrochloride?
The InChIKey is ZLSYMVVGORSTHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35NO3.ClH/c1-20(2,3)16-13-15(14-17(19(16)24)21(4,5)6)9-10-18(23)25-12-11-22(7)8;/h13-14,24H,9-12H2,1-8H3;1H.
What are the key properties of 2-(dimethylamino)ethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;hydrochloride?
2-(dimethylamino)ethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;hydrochloride has a molecular weight of 385.98 g/mol, XLogP of 4.45, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)ethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;hydrochloride is sourced from PubChem (CID 2841191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).